CID 79481

8-hexyltheophylline

Structural Information

Molecular Formula
C13H20N4O2
SMILES
CCCCCCC1=NC2=C(N1)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C13H20N4O2/c1-4-5-6-7-8-9-14-10-11(15-9)16(2)13(19)17(3)12(10)18/h4-8H2,1-3H3,(H,14,15)
InChIKey
SHZWWHZISZGGHB-UHFFFAOYSA-N
Compound name
8-hexyl-1,3-dimethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

264.15863 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.16591 162.2
[M+Na]+ 287.14785 174.9
[M-H]- 263.15135 161.4
[M+NH4]+ 282.19245 176.9
[M+K]+ 303.12179 169.4
[M+H-H2O]+ 247.15589 154.1
[M+HCOO]- 309.15683 181.3
[M+CH3COO]- 323.17248 197.5
[M+Na-2H]- 285.13330 165.3
[M]+ 264.15808 168.0
[M]- 264.15918 168.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe